Raport z analizy danych
Arutur Wesolowski
2 10,2018
1 Wstęp
Poniższy raport ma na celu podjęcie analizy danych pochodzących z bazy Protein Data Bank (PDB). Dane zawierają informacje na temat ligandów. Zbór danych zawiera między innymi nazwę danej cząsteczki chemicznej, ilość atomów oraz elektronów oraz inne kolumny oparte o trójwymiarowy fragment gęstości elektronowej struktury. Przy analizie pominięte zostały kolumny utworzone przy pomocy wartości słownikowych. Ze względu na problem ze środowiskiem, zbiór początkowy ograniczono do 1 000 wierszy.
2 Użyte biblioteki
library(EDAWR)
library(dplyr)
library(DT)
library(ggplot2)
library(plotly)
library(reshape2)
library(cowplot)
library(data.table)
library(qwraps2)
library(fastDummies)
library(reshape2)
library(caret)
library(kableExtra)
library(pROC)3 Powtarzalność wyników.
set.seed(123)4 Wczytywanie danych z pliku.
initial<-fread("all_summary.csv", nrows = 100)
colClass <- sapply(initial, class)
pdb_table<-fread("all_summary.csv", nrows = 100000, colClasses = colClass)5 Usuwanie wierszy z wybrana wartością res_name.
6 Przetwarzanie brakujących danych.
for(i in 1:ncol(pdb_clear_res_name_table)){
pdb_clear_res_name_table[is.na(pdb_clear_res_name_table[,i]), i] <- mean(pdb_clear_res_name_table[,i], na.rm = TRUE)
}Ze zbioru usuniete zostaly wiersze posiadajace wartosci zmiennej res_name rozne od: UNK, UNX, UNL, DUM, N, BLOB, ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, MSE, PHE, PRO, SEC, SER, THR, TRP, TYR, VAL, DA, DG, DT, DC, DU, A, G, T, C, U, HOH, H20, WAT. Zbior ograniczono do kolumn opisanych na stronie projektu, nie uwzgledniono kolumn nie wykorzystywanych do klasyfikacji poza kolumnami res_name, local_res_atom_non_h_count, local_res_atom_non_h_count, dict_atom_non_h_count, dict_atom_non_h_electron_sum. Wartosci ‘Na’ zostaly zastapione srednia wartoscia dla danej kolumny.
7 Podsumowanie zbioru.
Zbior przed wyczyszczeniem posiadał wymiar: 100000, 412 [wierszy, kolumn]. Po oczyszczeniu zbioru wymiary wynosza: 98357, 336 [wierszy, kolumn].
| res_name | |
|---|---|
| Length:98357 | |
| Class :character | |
| Mode :character |
| mean | sd | median | min | max | class | |
|---|---|---|---|---|---|---|
| local_res_atom_non_h_count | 1.353000e+01 | 1.491000e+01 | 6.000000e+00 | 1.00 | 1.060000e+02 | numeric |
| local_res_atom_non_h_electron_sum | 1.006700e+02 | 1.014700e+02 | 5.100000e+01 | 3.00 | 1.848000e+03 | numeric |
| dict_atom_non_h_count | 1.382000e+01 | 1.530000e+01 | 6.000000e+00 | 1.00 | 1.060000e+02 | numeric |
| dict_atom_non_h_electron_sum | 1.027900e+02 | 1.030100e+02 | 5.200000e+01 | 3.00 | 8.580000e+02 | numeric |
| local_volume | 8.581200e+02 | 1.437090e+03 | 3.427200e+02 | 49.25 | 4.932517e+04 | numeric |
| local_electrons | 1.779000e+01 | 2.551000e+01 | 7.720000e+00 | 0.01 | 4.424400e+02 | numeric |
| local_mean | 2.000000e-02 | 2.000000e-02 | 2.000000e-02 | 0.00 | 3.700000e-01 | numeric |
| local_std | 1.200000e-01 | 9.000000e-02 | 1.000000e-01 | 0.00 | 1.960000e+00 | numeric |
| local_min | 0.000000e+00 | 0.000000e+00 | 0.000000e+00 | 0.00 | 0.000000e+00 | numeric |
| local_max | 1.340000e+00 | 1.580000e+00 | 8.800000e-01 | 0.03 | 4.344000e+01 | numeric |
| local_skewness | 2.200000e-01 | 1.900000e-01 | 1.700000e-01 | 0.01 | 3.810000e+00 | numeric |
| part_00_shape_segments_count | 3.407900e+02 | 1.140060e+03 | 2.500000e+01 | 0.00 | 1.145770e+05 | numeric |
| part_00_density_segments_count | 3.407900e+02 | 1.140060e+03 | 2.500000e+01 | 0.00 | 1.145770e+05 | numeric |
| part_00_volume | 3.316000e+01 | 5.181000e+01 | 1.415000e+01 | 0.00 | 2.427940e+03 | numeric |
| part_00_electrons | 1.759000e+01 | 2.537000e+01 | 7.650000e+00 | 0.00 | 4.411400e+02 | numeric |
| part_00_mean | 6.000000e-01 | 3.900000e-01 | 5.100000e-01 | 0.00 | 8.270000e+00 | numeric |
| part_00_std | 2.100000e-01 | 2.900000e-01 | 1.200000e-01 | 0.00 | 7.040000e+00 | numeric |
| part_00_max | 1.340000e+00 | 1.580000e+00 | 8.800000e-01 | 0.00 | 4.344000e+01 | numeric |
| part_00_max_over_std | 9.690000e+00 | 7.590000e+00 | 7.160000e+00 | 0.00 | 1.732500e+02 | numeric |
| part_00_skewness | 2.100000e-01 | 3.400000e-01 | 1.100000e-01 | 0.00 | 9.520000e+00 | numeric |
| part_00_parts | 1.070000e+00 | 3.800000e-01 | 1.000000e+00 | 0.00 | 2.800000e+01 | numeric |
| part_00_shape_O3 | 1.710713e+06 | 8.395962e+06 | 9.596353e+04 | 121.39 | 1.361105e+09 | numeric |
| part_00_shape_O4 | 1.358132e+13 | 1.404527e+15 | 2.274726e+09 | 3807.05 | 4.027551e+17 | numeric |
| part_00_shape_O5 | 4.454644e+20 | 9.737382e+22 | 1.469504e+13 | 33777.03 | 2.908412e+25 | numeric |
| part_00_shape_FL | 6.482886e+16 | 1.471043e+19 | 3.709230e+10 | 218.65 | 4.575624e+21 | numeric |
| part_00_shape_O3_norm | 4.900000e-01 | 3.400000e-01 | 3.800000e-01 | 0.23 | 3.965000e+01 | numeric |
| part_00_shape_O4_norm | 6.000000e-02 | 8.000000e-02 | 3.000000e-02 | 0.02 | 6.010000e+00 | numeric |
| part_00_shape_O5_norm | 0.000000e+00 | 0.000000e+00 | 0.000000e+00 | 0.00 | 4.100000e-01 | numeric |
| part_00_shape_FL_norm | 5.000000e-02 | 2.800000e-01 | 1.000000e-02 | 0.00 | 3.855000e+01 | numeric |
| part_00_shape_I1 | 2.400327e+09 | 6.217083e+10 | 7.711962e+06 | 528.82 | 1.276334e+13 | numeric |
| part_00_shape_I2 | 3.127208e+20 | 8.195815e+22 | 8.713294e+12 | 56939.71 | 2.563219e+25 | numeric |
| part_00_shape_I3 | 2.941910e+21 | 5.805190e+23 | 2.433944e+13 | 121692.16 | 1.625410e+26 | numeric |
| part_00_shape_I4 | 4.140524e+16 | 8.903322e+18 | 2.033575e+10 | 118.50 | 2.754671e+21 | numeric |
| part_00_shape_I5 | 2.578950e+16 | 5.065610e+18 | 6.160362e+09 | 14.36 | 1.540703e+21 | numeric |
| part_00_shape_I6 | 2.429709e+17 | 3.499795e+19 | 3.395871e+11 | 28626.18 | 8.793191e+21 | numeric |
| part_00_shape_I1_norm | 5.700000e-01 | 8.930000e+00 | 2.300000e-01 | 0.06 | 2.760570e+03 | numeric |
| part_00_shape_I2_norm | 9.000000e-02 | 9.100000e-01 | 1.000000e-02 | 0.00 | 1.856800e+02 | numeric |
| part_00_shape_I3_norm | 7.965000e+01 | 2.429254e+04 | 3.000000e-02 | 0.00 | 7.617375e+06 | numeric |
| part_00_shape_I4_norm | 4.000000e-02 | 1.800000e-01 | 0.000000e+00 | 0.00 | 1.759000e+01 | numeric |
| part_00_shape_I5_norm | 2.000000e-02 | 1.400000e-01 | 0.000000e+00 | 0.00 | 9.560000e+00 | numeric |
| part_00_shape_I6_norm | 1.490000e+00 | 3.493000e+02 | 4.000000e-02 | 0.00 | 1.094147e+05 | numeric |
| part_00_shape_M000 | 4.144620e+03 | 6.476230e+03 | 1.769000e+03 | 38.00 | 3.034930e+05 | numeric |
| part_00_shape_CI | 3.000000e-02 | 4.110000e+00 | 0.000000e+00 | -86.47 | 5.904000e+01 | numeric |
| part_00_shape_E3_E1 | 2.400000e-01 | 2.000000e-01 | 1.700000e-01 | 0.00 | 9.900000e-01 | numeric |
| part_00_shape_E2_E1 | 4.200000e-01 | 2.400000e-01 | 3.800000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_00_shape_E3_E2 | 5.500000e-01 | 2.300000e-01 | 5.700000e-01 | 0.01 | 1.000000e+00 | numeric |
| part_00_shape_sqrt_E1 | 8.050000e+00 | 5.950000e+00 | 5.880000e+00 | 1.24 | 1.222400e+02 | numeric |
| part_00_shape_sqrt_E2 | 4.430000e+00 | 2.740000e+00 | 3.500000e+00 | 0.85 | 3.072000e+01 | numeric |
| part_00_shape_sqrt_E3 | 2.940000e+00 | 1.430000e+00 | 2.570000e+00 | 0.64 | 1.993000e+01 | numeric |
| part_00_density_O3 | 8.039074e+05 | 2.699869e+06 | 4.665748e+04 | 9.71 | 1.530951e+08 | numeric |
| part_00_density_O4 | 1.348644e+12 | 2.448429e+13 | 5.434374e+08 | 24.38 | 4.953637e+15 | numeric |
| part_00_density_O5 | 1.873140e+18 | 1.855912e+20 | 1.708827e+12 | 17.32 | 4.188726e+22 | numeric |
| part_00_density_FL | 2.123917e+15 | 1.828635e+17 | 8.029246e+09 | -3.01 | 5.509552e+19 | numeric |
| part_00_density_O3_norm | 7.500000e-01 | 1.480000e+00 | 6.100000e-01 | 0.04 | 4.123300e+02 | numeric |
| part_00_density_O4_norm | 1.500000e-01 | 2.300000e-01 | 9.000000e-02 | 0.00 | 3.293000e+01 | numeric |
| part_00_density_O5_norm | 1.000000e-02 | 2.000000e-02 | 0.000000e+00 | 0.00 | 1.320000e+00 | numeric |
| part_00_density_FL_norm | 2.800000e-01 | 1.780000e+00 | 2.000000e-02 | -0.03 | 1.974900e+02 | numeric |
| part_00_density_I1 | 9.567676e+08 | 7.569546e+09 | 3.412476e+06 | 42.22 | 1.319042e+12 | numeric |
| part_00_density_I2 | 6.133550e+18 | 9.423662e+20 | 1.722607e+12 | 363.10 | 2.912948e+23 | numeric |
| part_00_density_I3 | 3.749309e+19 | 3.126790e+21 | 4.794211e+12 | 775.23 | 9.111782e+23 | numeric |
| part_00_density_I4 | 1.343260e+15 | 1.029856e+17 | 4.872787e+09 | -1.01 | 3.063554e+19 | numeric |
| part_00_density_I5 | 8.228219e+14 | 5.104817e+16 | 1.958822e+09 | 0.32 | 1.432889e+19 | numeric |
| part_00_density_I6 | 1.026506e+16 | 3.962681e+17 | 7.060434e+10 | 182.74 | 1.085478e+20 | numeric |
| part_00_density_I1_norm | 4.800000e+00 | 9.586100e+02 | 5.900000e-01 | 0.00 | 2.985910e+05 | numeric |
| part_00_density_I2_norm | 7.400000e-01 | 1.814000e+01 | 5.000000e-02 | 0.00 | 4.897260e+03 | numeric |
| part_00_density_I3_norm | 9.185392e+05 | 2.841841e+08 | 1.500000e-01 | 0.00 | 8.911718e+10 | numeric |
| part_00_density_I4_norm | 2.100000e-01 | 1.520000e+00 | 1.000000e-02 | -0.01 | 1.713100e+02 | numeric |
| part_00_density_I5_norm | 1.600000e-01 | 1.400000e+00 | 0.000000e+00 | 0.00 | 1.538600e+02 | numeric |
| part_00_density_I6_norm | 1.302870e+03 | 3.927637e+05 | 1.700000e-01 | 0.00 | 1.230801e+08 | numeric |
| part_00_density_M000 | 2.199290e+03 | 3.171130e+03 | 9.568900e+02 | 3.05 | 5.514218e+04 | numeric |
| part_00_density_CI | 4.000000e-02 | 4.690000e+00 | 0.000000e+00 | -91.33 | 8.996000e+01 | numeric |
| part_00_density_E3_E1 | 2.400000e-01 | 2.000000e-01 | 1.700000e-01 | 0.00 | 9.800000e-01 | numeric |
| part_00_density_E2_E1 | 4.200000e-01 | 2.500000e-01 | 3.800000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_00_density_E3_E2 | 5.500000e-01 | 2.300000e-01 | 5.800000e-01 | 0.01 | 1.000000e+00 | numeric |
| part_00_density_sqrt_E1 | 7.730000e+00 | 5.840000e+00 | 5.560000e+00 | 1.24 | 1.222400e+02 | numeric |
| part_00_density_sqrt_E2 | 4.210000e+00 | 2.640000e+00 | 3.270000e+00 | 0.85 | 3.077000e+01 | numeric |
| part_00_density_sqrt_E3 | 2.780000e+00 | 1.350000e+00 | 2.420000e+00 | 0.64 | 1.938000e+01 | numeric |
| part_00_shape_Z_7_3 | 4.108000e+01 | 3.672000e+01 | 2.658000e+01 | 7.22 | 5.587100e+02 | numeric |
| part_00_shape_Z_0_0 | 2.622000e+01 | 1.738000e+01 | 2.055000e+01 | 3.01 | 2.691700e+02 | numeric |
| part_00_shape_Z_7_0 | 1.744000e+01 | 1.679000e+01 | 1.018000e+01 | 0.87 | 3.669900e+02 | numeric |
| part_00_shape_Z_7_1 | 2.824000e+01 | 2.613000e+01 | 1.756000e+01 | 3.66 | 4.461400e+02 | numeric |
| part_00_shape_Z_3_0 | 1.509000e+01 | 1.305000e+01 | 1.067000e+01 | 0.65 | 2.081300e+02 | numeric |
| part_00_shape_Z_5_2 | 3.503000e+01 | 2.931000e+01 | 2.462000e+01 | 4.66 | 4.551000e+02 | numeric |
| part_00_shape_Z_6_1 | 3.179000e+01 | 2.865000e+01 | 2.087000e+01 | 1.81 | 4.762100e+02 | numeric |
| part_00_shape_Z_3_1 | 2.444000e+01 | 1.918000e+01 | 1.803000e+01 | 2.55 | 2.841600e+02 | numeric |
| part_00_shape_Z_6_0 | 1.487000e+01 | 1.414000e+01 | 9.910000e+00 | 0.02 | 2.665800e+02 | numeric |
| part_00_shape_Z_2_1 | 3.837000e+01 | 2.793000e+01 | 2.873000e+01 | 3.12 | 4.041800e+02 | numeric |
| part_00_shape_Z_6_3 | 4.667000e+01 | 4.094000e+01 | 3.114000e+01 | 4.11 | 5.742700e+02 | numeric |
| part_00_shape_Z_2_0 | 2.817000e+01 | 2.001000e+01 | 2.183000e+01 | 1.68 | 3.265300e+02 | numeric |
| part_00_shape_Z_6_2 | 4.215000e+01 | 3.754000e+01 | 2.789000e+01 | 3.01 | 5.397700e+02 | numeric |
| part_00_shape_Z_5_0 | 1.835000e+01 | 1.722000e+01 | 1.217000e+01 | 1.17 | 3.155700e+02 | numeric |
| part_00_shape_Z_5_1 | 2.896000e+01 | 2.480000e+01 | 2.037000e+01 | 3.88 | 4.074900e+02 | numeric |
| part_00_shape_Z_4_2 | 4.390000e+01 | 3.597000e+01 | 3.137000e+01 | 3.61 | 5.018300e+02 | numeric |
| part_00_shape_Z_1_0 | 1.430000e+00 | 2.100000e-01 | 1.400000e+00 | 0.76 | 2.400000e+00 | numeric |
| part_00_shape_Z_4_1 | 3.777000e+01 | 3.144000e+01 | 2.696000e+01 | 2.68 | 4.656000e+02 | numeric |
| part_00_shape_Z_7_2 | 3.652000e+01 | 3.330000e+01 | 2.328000e+01 | 6.34 | 5.303200e+02 | numeric |
| part_00_shape_Z_4_0 | 2.053000e+01 | 1.769000e+01 | 1.488000e+01 | 0.03 | 3.130900e+02 | numeric |
| part_00_density_Z_7_3 | 3.040000e+01 | 2.770000e+01 | 1.939000e+01 | 2.89 | 2.006900e+02 | numeric |
| part_00_density_Z_0_0 | 1.907000e+01 | 1.271000e+01 | 1.511000e+01 | 0.85 | 1.147400e+02 | numeric |
| part_00_density_Z_7_0 | 1.493000e+01 | 1.379000e+01 | 8.510000e+00 | 0.98 | 1.203200e+02 | numeric |
| part_00_density_Z_7_1 | 2.238000e+01 | 2.054000e+01 | 1.387000e+01 | 2.88 | 1.505300e+02 | numeric |
| part_00_density_Z_3_0 | 1.132000e+01 | 9.760000e+00 | 7.760000e+00 | 0.61 | 8.854000e+01 | numeric |
| part_00_density_Z_5_2 | 2.558000e+01 | 2.175000e+01 | 1.767000e+01 | 2.15 | 1.711700e+02 | numeric |
| part_00_density_Z_6_1 | 2.477000e+01 | 2.262000e+01 | 1.711000e+01 | 0.51 | 1.595100e+02 | numeric |
| part_00_density_Z_3_1 | 1.732000e+01 | 1.397000e+01 | 1.240000e+01 | 1.44 | 1.208600e+02 | numeric |
| part_00_density_Z_6_0 | 1.258000e+01 | 1.261000e+01 | 8.040000e+00 | 0.01 | 1.131700e+02 | numeric |
| part_00_density_Z_2_1 | 2.806000e+01 | 2.017000e+01 | 2.141000e+01 | 0.91 | 1.632100e+02 | numeric |
| part_00_density_Z_6_3 | 3.434000e+01 | 3.089000e+01 | 2.349000e+01 | 1.16 | 2.314200e+02 | numeric |
| part_00_density_Z_2_0 | 2.158000e+01 | 1.494000e+01 | 1.689000e+01 | 0.51 | 1.352800e+02 | numeric |
| part_00_density_Z_6_2 | 3.160000e+01 | 2.865000e+01 | 2.161000e+01 | 0.85 | 1.976900e+02 | numeric |
| part_00_density_Z_5_0 | 1.495000e+01 | 1.351000e+01 | 9.720000e+00 | 0.87 | 1.122900e+02 | numeric |
| part_00_density_Z_5_1 | 2.191000e+01 | 1.874000e+01 | 1.512000e+01 | 2.14 | 1.507000e+02 | numeric |
| part_00_density_Z_4_2 | 3.233000e+01 | 2.633000e+01 | 2.343000e+01 | 1.01 | 2.072000e+02 | numeric |
| part_00_density_Z_1_0 | 1.420000e+00 | 2.200000e-01 | 1.390000e+00 | 0.68 | 2.400000e+00 | numeric |
| part_00_density_Z_4_1 | 2.857000e+01 | 2.323000e+01 | 2.086000e+01 | 0.76 | 1.763800e+02 | numeric |
| part_00_density_Z_7_2 | 2.769000e+01 | 2.543000e+01 | 1.746000e+01 | 2.89 | 1.855800e+02 | numeric |
| part_00_density_Z_4_0 | 1.702000e+01 | 1.409000e+01 | 1.270000e+01 | 0.01 | 1.172400e+02 | numeric |
| part_01_shape_segments_count | 2.846100e+02 | 9.739000e+02 | 1.500000e+01 | 0.00 | 6.920200e+04 | numeric |
| part_01_density_segments_count | 2.846100e+02 | 9.739000e+02 | 1.500000e+01 | 0.00 | 6.920200e+04 | numeric |
| part_01_volume | 2.547000e+01 | 4.207000e+01 | 1.025000e+01 | 0.00 | 1.996250e+03 | numeric |
| part_01_electrons | 1.513000e+01 | 2.311000e+01 | 6.080000e+00 | 0.00 | 3.957000e+02 | numeric |
| part_01_mean | 6.500000e-01 | 4.200000e-01 | 5.600000e-01 | 0.00 | 8.380000e+00 | numeric |
| part_01_std | 2.000000e-01 | 3.000000e-01 | 1.100000e-01 | 0.00 | 7.040000e+00 | numeric |
| part_01_max | 1.340000e+00 | 1.580000e+00 | 8.800000e-01 | 0.00 | 4.344000e+01 | numeric |
| part_01_max_over_std | 9.660000e+00 | 7.620000e+00 | 7.160000e+00 | 0.00 | 1.732500e+02 | numeric |
| part_01_skewness | 2.000000e-01 | 3.400000e-01 | 9.000000e-02 | 0.00 | 9.740000e+00 | numeric |
| part_01_parts | 1.270000e+00 | 7.000000e-01 | 1.000000e+00 | 0.00 | 2.400000e+01 | numeric |
| part_01_shape_O3 | 1.285875e+06 | 5.895761e+06 | 5.895573e+04 | 75.16 | 8.067921e+08 | numeric |
| part_01_shape_O4 | 6.664815e+12 | 5.470025e+14 | 8.512691e+08 | 1818.62 | 1.394603e+17 | numeric |
| part_01_shape_O5 | 1.205822e+20 | 2.321036e+22 | 3.371030e+12 | 13532.12 | 5.890566e+24 | numeric |
| part_01_shape_FL | 2.578948e+16 | 5.245823e+18 | 1.015322e+10 | 0.00 | 1.624363e+21 | numeric |
| part_01_shape_O3_norm | 5.300000e-01 | 4.200000e-01 | 3.700000e-01 | 0.23 | 3.371000e+01 | numeric |
| part_01_shape_O4_norm | 7.000000e-02 | 1.200000e-01 | 3.000000e-02 | 0.02 | 1.175000e+01 | numeric |
| part_01_shape_O5_norm | 0.000000e+00 | 1.000000e-02 | 0.000000e+00 | 0.00 | 1.230000e+00 | numeric |
| part_01_shape_FL_norm | 1.300000e-01 | 1.190000e+00 | 0.000000e+00 | 0.00 | 1.905600e+02 | numeric |
| part_01_shape_I1 | 1.680991e+09 | 2.954402e+10 | 3.880954e+06 | 210.50 | 6.873800e+12 | numeric |
| part_01_shape_I2 | 1.064721e+20 | 2.578801e+22 | 2.206661e+12 | 10919.68 | 8.031201e+24 | numeric |
| part_01_shape_I3 | 5.570987e+20 | 8.974707e+22 | 6.123784e+12 | 10533.69 | 2.454099e+25 | numeric |
| part_01_shape_I4 | 1.607613e+16 | 2.993065e+18 | 5.681467e+09 | 0.00 | 9.148749e+20 | numeric |
| part_01_shape_I5 | 9.600569e+15 | 1.529090e+18 | 1.565131e+09 | 0.00 | 4.418825e+20 | numeric |
| part_01_shape_I6 | 8.128284e+16 | 1.008962e+19 | 1.035663e+11 | 5635.88 | 2.955845e+21 | numeric |
| part_01_shape_I1_norm | 7.400000e-01 | 6.660000e+00 | 2.200000e-01 | 0.06 | 2.026680e+03 | numeric |
| part_01_shape_I2_norm | 2.000000e-01 | 4.340000e+00 | 1.000000e-02 | 0.00 | 1.041520e+03 | numeric |
| part_01_shape_I3_norm | 4.463000e+01 | 1.308951e+04 | 2.000000e-02 | 0.00 | 4.105097e+06 | numeric |
| part_01_shape_I4_norm | 1.000000e-01 | 1.180000e+00 | 0.000000e+00 | 0.00 | 1.969600e+02 | numeric |
| part_01_shape_I5_norm | 8.000000e-02 | 1.220000e+00 | 0.000000e+00 | 0.00 | 2.012300e+02 | numeric |
| part_01_shape_I6_norm | 1.320000e+00 | 2.178300e+02 | 4.000000e-02 | 0.00 | 6.830019e+04 | numeric |
| part_01_shape_M000 | 3.211340e+03 | 5.250800e+03 | 1.316000e+03 | 32.00 | 2.495310e+05 | numeric |
| part_01_shape_CI | 4.000000e-02 | 4.510000e+00 | 0.000000e+00 | -96.72 | 6.850000e+01 | numeric |
| part_01_shape_E3_E1 | 2.500000e-01 | 2.100000e-01 | 1.800000e-01 | 0.00 | 9.800000e-01 | numeric |
| part_01_shape_E2_E1 | 4.300000e-01 | 2.500000e-01 | 4.000000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_01_shape_E3_E2 | 5.600000e-01 | 2.300000e-01 | 5.900000e-01 | 0.01 | 1.000000e+00 | numeric |
| part_01_shape_sqrt_E1 | 7.460000e+00 | 6.000000e+00 | 5.270000e+00 | 0.98 | 1.212400e+02 | numeric |
| part_01_shape_sqrt_E2 | 4.030000e+00 | 2.740000e+00 | 3.150000e+00 | 0.53 | 2.979000e+01 | numeric |
| part_01_shape_sqrt_E3 | 2.660000e+00 | 1.420000e+00 | 2.340000e+00 | 0.37 | 1.906000e+01 | numeric |
| part_01_density_O3 | 6.785104e+05 | 2.326233e+06 | 3.276166e+04 | 9.11 | 1.052066e+08 | numeric |
| part_01_density_O4 | 9.759291e+11 | 1.512961e+13 | 2.580682e+08 | 25.84 | 3.091615e+15 | numeric |
| part_01_density_O5 | 1.003302e+18 | 9.431303e+19 | 5.587687e+11 | 18.15 | 2.687360e+22 | numeric |
| part_01_density_FL | 1.383468e+15 | 8.269370e+16 | 2.736651e+09 | -5.57 | 2.393784e+19 | numeric |
| part_01_density_O3_norm | 7.700000e-01 | 1.190000e+00 | 5.700000e-01 | 0.04 | 3.097900e+02 | numeric |
| part_01_density_O4_norm | 1.600000e-01 | 3.000000e-01 | 8.000000e-02 | 0.00 | 3.095000e+01 | numeric |
| part_01_density_O5_norm | 1.000000e-02 | 3.000000e-02 | 0.000000e+00 | 0.00 | 3.420000e+00 | numeric |
| part_01_density_FL_norm | 6.700000e-01 | 1.259000e+01 | 1.000000e-02 | 0.00 | 3.090780e+03 | numeric |
| part_01_density_I1 | 7.973432e+08 | 5.791724e+09 | 1.993269e+06 | 27.93 | 8.349368e+11 | numeric |
| part_01_density_I2 | 3.350737e+18 | 3.870776e+20 | 5.880947e+11 | 173.64 | 1.167021e+23 | numeric |
| part_01_density_I3 | 2.268220e+19 | 1.311066e+21 | 1.556676e+12 | 215.81 | 3.593334e+23 | numeric |
| part_01_density_I4 | 8.948907e+14 | 4.539024e+16 | 1.643640e+09 | -0.71 | 1.265893e+19 | numeric |
| part_01_density_I5 | 5.691722e+14 | 2.230580e+16 | 5.962343e+08 | 0.02 | 5.139649e+18 | numeric |
| part_01_density_I6 | 7.241671e+15 | 1.987943e+17 | 2.903723e+10 | 95.17 | 4.672310e+19 | numeric |
| part_01_density_I1_norm | 3.500000e+00 | 5.456800e+02 | 5.000000e-01 | 0.00 | 1.711294e+05 | numeric |
| part_01_density_I2_norm | 1.520000e+00 | 3.445000e+01 | 4.000000e-02 | 0.00 | 8.160000e+03 | numeric |
| part_01_density_I3_norm | 3.002167e+05 | 9.332569e+07 | 1.100000e-01 | 0.00 | 2.926873e+10 | numeric |
| part_01_density_I4_norm | 5.900000e-01 | 1.289000e+01 | 1.000000e-02 | 0.00 | 3.197240e+03 | numeric |
| part_01_density_I5_norm | 5.300000e-01 | 1.323000e+01 | 0.000000e+00 | 0.00 | 3.268210e+03 | numeric |
| part_01_density_I6_norm | 5.463800e+02 | 1.689748e+05 | 1.300000e-01 | 0.00 | 5.299373e+07 | numeric |
| part_01_density_M000 | 1.907350e+03 | 2.883050e+03 | 7.844400e+02 | 3.12 | 4.946192e+04 | numeric |
| part_01_density_CI | 4.000000e-02 | 5.080000e+00 | 0.000000e+00 | -102.45 | 7.690000e+01 | numeric |
| part_01_density_E3_E1 | 2.600000e-01 | 2.100000e-01 | 1.800000e-01 | 0.00 | 9.800000e-01 | numeric |
| part_01_density_E2_E1 | 4.300000e-01 | 2.500000e-01 | 4.000000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_01_density_E3_E2 | 5.700000e-01 | 2.400000e-01 | 5.900000e-01 | 0.01 | 1.000000e+00 | numeric |
| part_01_density_sqrt_E1 | 7.200000e+00 | 5.880000e+00 | 4.950000e+00 | 0.97 | 1.212400e+02 | numeric |
| part_01_density_sqrt_E2 | 3.850000e+00 | 2.650000e+00 | 2.960000e+00 | 0.53 | 2.979000e+01 | numeric |
| part_01_density_sqrt_E3 | 2.530000e+00 | 1.350000e+00 | 2.220000e+00 | 0.37 | 1.869000e+01 | numeric |
| part_01_shape_Z_7_3 | 3.588000e+01 | 3.398000e+01 | 2.194000e+01 | 4.61 | 4.650800e+02 | numeric |
| part_01_shape_Z_0_0 | 2.246000e+01 | 1.612000e+01 | 1.772000e+01 | 2.76 | 2.440700e+02 | numeric |
| part_01_shape_Z_7_0 | 1.604000e+01 | 1.547000e+01 | 8.680000e+00 | 1.20 | 2.915600e+02 | numeric |
| part_01_shape_Z_7_1 | 2.502000e+01 | 2.415000e+01 | 1.435000e+01 | 3.42 | 3.648400e+02 | numeric |
| part_01_shape_Z_3_0 | 1.343000e+01 | 1.224000e+01 | 8.960000e+00 | 0.90 | 1.877700e+02 | numeric |
| part_01_shape_Z_5_2 | 3.028000e+01 | 2.716000e+01 | 2.044000e+01 | 3.10 | 3.791800e+02 | numeric |
| part_01_shape_Z_6_1 | 2.740000e+01 | 2.684000e+01 | 1.695000e+01 | 1.41 | 3.717000e+02 | numeric |
| part_01_shape_Z_3_1 | 2.129000e+01 | 1.788000e+01 | 1.542000e+01 | 2.42 | 2.414300e+02 | numeric |
| part_01_shape_Z_6_0 | 1.313000e+01 | 1.360000e+01 | 8.170000e+00 | 0.02 | 2.033400e+02 | numeric |
| part_01_shape_Z_2_1 | 3.271000e+01 | 2.592000e+01 | 2.420000e+01 | 1.71 | 3.463800e+02 | numeric |
| part_01_shape_Z_6_3 | 4.022000e+01 | 3.817000e+01 | 2.567000e+01 | 3.40 | 4.742100e+02 | numeric |
| part_01_shape_Z_2_0 | 2.383000e+01 | 1.867000e+01 | 1.812000e+01 | 0.16 | 2.846000e+02 | numeric |
| part_01_shape_Z_6_2 | 3.614000e+01 | 3.495000e+01 | 2.265000e+01 | 2.49 | 4.354500e+02 | numeric |
| part_01_shape_Z_5_0 | 1.644000e+01 | 1.595000e+01 | 9.730000e+00 | 1.07 | 2.616100e+02 | numeric |
| part_01_shape_Z_5_1 | 2.497000e+01 | 2.288000e+01 | 1.661000e+01 | 2.41 | 3.335900e+02 | numeric |
| part_01_shape_Z_4_2 | 3.741000e+01 | 3.346000e+01 | 2.569000e+01 | 2.52 | 4.144300e+02 | numeric |
| part_01_shape_Z_1_0 | 1.540000e+00 | 3.100000e-01 | 1.500000e+00 | 0.71 | 4.280000e+00 | numeric |
| part_01_shape_Z_4_1 | 3.193000e+01 | 2.924000e+01 | 2.177000e+01 | 1.34 | 3.724600e+02 | numeric |
| part_01_shape_Z_7_2 | 3.181000e+01 | 3.069000e+01 | 1.887000e+01 | 4.02 | 4.419500e+02 | numeric |
| part_01_shape_Z_4_0 | 1.742000e+01 | 1.671000e+01 | 1.169000e+01 | 0.01 | 2.356900e+02 | numeric |
| part_01_density_Z_7_3 | 2.807000e+01 | 2.673000e+01 | 1.647000e+01 | 2.69 | 1.947200e+02 | numeric |
| part_01_density_Z_0_0 | 1.727000e+01 | 1.247000e+01 | 1.368000e+01 | 0.86 | 1.086700e+02 | numeric |
| part_01_density_Z_7_0 | 1.431000e+01 | 1.319000e+01 | 7.810000e+00 | 1.27 | 1.090600e+02 | numeric |
| part_01_density_Z_7_1 | 2.084000e+01 | 1.975000e+01 | 1.154000e+01 | 2.63 | 1.459800e+02 | numeric |
| part_01_density_Z_3_0 | 1.069000e+01 | 9.520000e+00 | 6.880000e+00 | 0.64 | 8.632000e+01 | numeric |
| part_01_density_Z_5_2 | 2.346000e+01 | 2.109000e+01 | 1.527000e+01 | 2.07 | 1.634900e+02 | numeric |
| part_01_density_Z_6_1 | 2.213000e+01 | 2.211000e+01 | 1.389000e+01 | 0.59 | 1.562900e+02 | numeric |
| part_01_density_Z_3_1 | 1.607000e+01 | 1.362000e+01 | 1.112000e+01 | 1.39 | 1.174500e+02 | numeric |
| part_01_density_Z_6_0 | 1.138000e+01 | 1.248000e+01 | 6.230000e+00 | 0.01 | 1.115900e+02 | numeric |
| part_01_density_Z_2_1 | 2.529000e+01 | 1.975000e+01 | 1.909000e+01 | 0.80 | 1.553600e+02 | numeric |
| part_01_density_Z_6_3 | 3.098000e+01 | 3.012000e+01 | 1.978000e+01 | 1.26 | 2.229200e+02 | numeric |
| part_01_density_Z_2_0 | 1.928000e+01 | 1.474000e+01 | 1.485000e+01 | 0.06 | 1.281300e+02 | numeric |
| part_01_density_Z_6_2 | 2.829000e+01 | 2.788000e+01 | 1.795000e+01 | 0.88 | 1.895800e+02 | numeric |
| part_01_density_Z_5_0 | 1.404000e+01 | 1.303000e+01 | 8.240000e+00 | 0.98 | 1.056100e+02 | numeric |
| part_01_density_Z_5_1 | 2.001000e+01 | 1.809000e+01 | 1.283000e+01 | 2.04 | 1.432400e+02 | numeric |
| part_01_density_Z_4_2 | 2.892000e+01 | 2.578000e+01 | 2.030000e+01 | 0.97 | 1.999300e+02 | numeric |
| part_01_density_Z_1_0 | 1.540000e+00 | 3.200000e-01 | 1.490000e+00 | 0.64 | 4.290000e+00 | numeric |
| part_01_density_Z_4_1 | 2.530000e+01 | 2.278000e+01 | 1.782000e+01 | 0.48 | 1.697600e+02 | numeric |
| part_01_density_Z_7_2 | 2.547000e+01 | 2.444000e+01 | 1.462000e+01 | 2.66 | 1.800600e+02 | numeric |
| part_01_density_Z_4_0 | 1.495000e+01 | 1.404000e+01 | 1.051000e+01 | 0.01 | 1.166400e+02 | numeric |
| part_02_shape_segments_count | 2.379700e+02 | 8.491800e+02 | 9.000000e+00 | 0.00 | 4.365300e+04 | numeric |
| part_02_density_segments_count | 2.379700e+02 | 8.491800e+02 | 9.000000e+00 | 0.00 | 4.365300e+04 | numeric |
| part_02_volume | 1.963000e+01 | 3.454000e+01 | 7.260000e+00 | 0.00 | 1.632540e+03 | numeric |
| part_02_electrons | 1.291000e+01 | 2.088000e+01 | 4.690000e+00 | 0.00 | 3.511900e+02 | numeric |
| part_02_mean | 6.700000e-01 | 4.700000e-01 | 6.000000e-01 | 0.00 | 8.480000e+00 | numeric |
| part_02_std | 1.800000e-01 | 3.000000e-01 | 9.000000e-02 | 0.00 | 7.080000e+00 | numeric |
| part_02_max | 1.310000e+00 | 1.600000e+00 | 8.800000e-01 | 0.00 | 4.344000e+01 | numeric |
| part_02_max_over_std | 9.430000e+00 | 7.850000e+00 | 7.160000e+00 | 0.00 | 1.732500e+02 | numeric |
| part_02_skewness | 1.900000e-01 | 3.400000e-01 | 8.000000e-02 | 0.00 | 9.950000e+00 | numeric |
| part_02_parts | 1.300000e+00 | 9.300000e-01 | 1.000000e+00 | 0.00 | 2.300000e+01 | numeric |
| part_02_shape_O3 | 1.023403e+06 | 4.303259e+06 | 4.984300e+04 | 74.94 | 4.494159e+08 | numeric |
| part_02_shape_O4 | 3.618620e+12 | 2.266623e+14 | 6.009194e+08 | 1808.75 | 5.588028e+16 | numeric |
| part_02_shape_O5 | 3.695066e+19 | 7.001250e+21 | 2.022654e+12 | 13311.03 | 2.033831e+24 | numeric |
| part_02_shape_FL | 9.563642e+15 | 1.371027e+18 | 6.549504e+09 | 0.00 | 4.149300e+20 | numeric |
| part_02_shape_O3_norm | 5.800000e-01 | 5.200000e-01 | 3.700000e-01 | 0.23 | 1.910000e+01 | numeric |
| part_02_shape_O4_norm | 9.000000e-02 | 1.700000e-01 | 3.000000e-02 | 0.02 | 1.709000e+01 | numeric |
| part_02_shape_O5_norm | 0.000000e+00 | 2.000000e-02 | 0.000000e+00 | 0.00 | 6.420000e+00 | numeric |
| part_02_shape_FL_norm | 3.400000e-01 | 6.500000e+00 | 0.000000e+00 | 0.00 | 1.156900e+03 | numeric |
| part_02_shape_I1 | 1.278608e+09 | 1.597263e+10 | 3.141227e+06 | 207.72 | 3.405768e+12 | numeric |
| part_02_shape_I2 | 3.412012e+19 | 6.420550e+21 | 1.394457e+12 | 10931.95 | 1.940322e+24 | numeric |
| part_02_shape_I3 | 1.623284e+20 | 2.125026e+22 | 3.963852e+12 | 9864.81 | 5.837646e+24 | numeric |
| part_02_shape_I4 | 6.127652e+15 | 7.712413e+17 | 3.698479e+09 | 0.00 | 2.208664e+20 | numeric |
| part_02_shape_I5 | 3.836992e+15 | 4.176162e+17 | 1.019123e+09 | 0.00 | 9.149077e+19 | numeric |
| part_02_shape_I6 | 3.643785e+16 | 3.112328e+18 | 7.058095e+10 | 5421.64 | 7.960270e+20 | numeric |
| part_02_shape_I1_norm | 1.020000e+00 | 3.790000e+00 | 2.300000e-01 | 0.06 | 4.512700e+02 | numeric |
| part_02_shape_I2_norm | 6.300000e-01 | 2.098000e+01 | 1.000000e-02 | 0.00 | 3.532660e+03 | numeric |
| part_02_shape_I3_norm | 1.478000e+01 | 8.441900e+02 | 3.000000e-02 | 0.00 | 1.947007e+05 | numeric |
| part_02_shape_I4_norm | 3.000000e-01 | 6.400000e+00 | 0.000000e+00 | 0.00 | 1.156130e+03 | numeric |
| part_02_shape_I5_norm | 2.700000e-01 | 6.380000e+00 | 0.000000e+00 | 0.00 | 1.155620e+03 | numeric |
| part_02_shape_I6_norm | 1.550000e+00 | 3.431000e+01 | 4.000000e-02 | 0.00 | 5.890920e+03 | numeric |
| part_02_shape_M000 | 2.635150e+03 | 4.265030e+03 | 1.177000e+03 | 32.00 | 2.040670e+05 | numeric |
| part_02_shape_CI | 2.000000e-02 | 4.680000e+00 | 1.000000e-02 | -98.04 | 1.086200e+02 | numeric |
| part_02_shape_E3_E1 | 2.700000e-01 | 2.100000e-01 | 2.300000e-01 | 0.00 | 9.900000e-01 | numeric |
| part_02_shape_E2_E1 | 4.400000e-01 | 2.500000e-01 | 4.400000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_02_shape_E3_E2 | 5.800000e-01 | 2.300000e-01 | 5.900000e-01 | 0.01 | 1.000000e+00 | numeric |
| part_02_shape_sqrt_E1 | 7.120000e+00 | 5.910000e+00 | 5.110000e+00 | 0.95 | 5.649000e+01 | numeric |
| part_02_shape_sqrt_E2 | 3.790000e+00 | 2.660000e+00 | 3.060000e+00 | 0.58 | 2.892000e+01 | numeric |
| part_02_shape_sqrt_E3 | 2.490000e+00 | 1.360000e+00 | 2.290000e+00 | 0.43 | 1.822000e+01 | numeric |
| part_02_density_O3 | 5.966843e+05 | 1.985734e+06 | 3.104260e+04 | 13.11 | 9.109740e+07 | numeric |
| part_02_density_O4 | 7.373334e+11 | 1.010164e+13 | 2.346613e+08 | 44.30 | 2.288257e+15 | numeric |
| part_02_density_O5 | 5.971803e+17 | 5.509864e+19 | 4.767582e+11 | 41.57 | 1.682776e+22 | numeric |
| part_02_density_FL | 9.384562e+14 | 3.061831e+16 | 2.203128e+09 | -5.97 | 7.209550e+18 | numeric |
| part_02_density_O3_norm | 7.800000e-01 | 8.100000e-01 | 5.500000e-01 | 0.04 | 3.879000e+01 | numeric |
| part_02_density_O4_norm | 1.700000e-01 | 5.300000e-01 | 7.000000e-02 | 0.00 | 1.155500e+02 | numeric |
| part_02_density_O5_norm | 1.000000e-02 | 3.600000e-01 | 0.000000e+00 | 0.00 | 1.130500e+02 | numeric |
| part_02_density_FL_norm | 1.660000e+00 | 4.495000e+01 | 1.000000e-02 | 0.00 | 7.790880e+03 | numeric |
| part_02_density_I1 | 6.934937e+08 | 4.528853e+09 | 1.808901e+06 | 39.35 | 4.671895e+11 | numeric |
| part_02_density_I2 | 1.936164e+18 | 1.355701e+20 | 4.741799e+11 | 359.65 | 3.570996e+22 | numeric |
| part_02_density_I3 | 1.538042e+19 | 5.575973e+20 | 1.249398e+12 | 415.11 | 1.112850e+23 | numeric |
| part_02_density_I4 | 6.337055e+14 | 1.845494e+16 | 1.333759e+09 | -1.55 | 3.944832e+18 | numeric |
| part_02_density_I5 | 4.305383e+14 | 1.171286e+16 | 4.798817e+08 | 0.00 | 2.050033e+18 | numeric |
| part_02_density_I6 | 5.395791e+15 | 1.062134e+17 | 2.509640e+10 | 193.32 | 1.566874e+19 | numeric |
| part_02_density_I1_norm | 2.230000e+00 | 1.264000e+01 | 4.700000e-01 | 0.00 | 1.857550e+03 | numeric |
| part_02_density_I2_norm | 6.210000e+00 | 5.150700e+02 | 3.000000e-02 | 0.00 | 1.496948e+05 | numeric |
| part_02_density_I3_norm | 1.618400e+02 | 1.239533e+04 | 1.000000e-01 | 0.00 | 3.300967e+06 | numeric |
| part_02_density_I4_norm | 1.550000e+00 | 4.289000e+01 | 1.000000e-02 | 0.00 | 7.790290e+03 | numeric |
| part_02_density_I5_norm | 1.470000e+00 | 4.238000e+01 | 0.000000e+00 | 0.00 | 7.789890e+03 | numeric |
| part_02_density_I6_norm | 7.050000e+00 | 2.288400e+02 | 1.200000e-01 | 0.00 | 4.926182e+04 | numeric |
| part_02_density_M000 | 1.733330e+03 | 2.572700e+03 | 7.827900e+02 | 4.13 | 4.389833e+04 | numeric |
| part_02_density_CI | 2.000000e-02 | 5.220000e+00 | 1.000000e-02 | -107.87 | 1.143800e+02 | numeric |
| part_02_density_E3_E1 | 2.700000e-01 | 2.200000e-01 | 2.300000e-01 | 0.00 | 9.900000e-01 | numeric |
| part_02_density_E2_E1 | 4.400000e-01 | 2.500000e-01 | 4.400000e-01 | 0.00 | 1.000000e+00 | numeric |
| part_02_density_E3_E2 | 5.800000e-01 | 2.300000e-01 | 5.900000e-01 | 0.02 | 1.000000e+00 | numeric |
| part_02_density_sqrt_E1 | 6.880000e+00 | 5.790000e+00 | 4.800000e+00 | 0.93 | 5.708000e+01 | numeric |
| part_02_density_sqrt_E2 | 3.630000e+00 | 2.570000e+00 | 2.870000e+00 | 0.58 | 2.860000e+01 | numeric |
| part_02_density_sqrt_E3 | 2.380000e+00 | 1.290000e+00 | 2.180000e+00 | 0.43 | 1.768000e+01 | numeric |
| part_02_shape_Z_7_3 | 3.271000e+01 | 3.071000e+01 | 2.042000e+01 | 6.93 | 4.045800e+02 | numeric |
| part_02_shape_Z_0_0 | 2.007000e+01 | 1.452000e+01 | 1.676000e+01 | 2.76 | 2.207200e+02 | numeric |
| part_02_shape_Z_7_0 | 1.527000e+01 | 1.400000e+01 | 8.980000e+00 | 1.20 | 2.288400e+02 | numeric |
| part_02_shape_Z_7_1 | 2.314000e+01 | 2.183000e+01 | 1.347000e+01 | 3.76 | 3.071900e+02 | numeric |
| part_02_shape_Z_3_0 | 1.242000e+01 | 1.120000e+01 | 8.470000e+00 | 0.66 | 1.722100e+02 | numeric |
| part_02_shape_Z_5_2 | 2.735000e+01 | 2.455000e+01 | 1.898000e+01 | 5.23 | 3.441100e+02 | numeric |
| part_02_shape_Z_6_1 | 2.446000e+01 | 2.451000e+01 | 1.572000e+01 | 1.24 | 3.139600e+02 | numeric |
| part_02_shape_Z_3_1 | 1.932000e+01 | 1.624000e+01 | 1.452000e+01 | 2.73 | 2.226900e+02 | numeric |
| part_02_shape_Z_6_0 | 1.192000e+01 | 1.270000e+01 | 7.670000e+00 | 0.00 | 1.772800e+02 | numeric |
| part_02_shape_Z_2_1 | 2.902000e+01 | 2.343000e+01 | 2.245000e+01 | 1.59 | 3.159100e+02 | numeric |
| part_02_shape_Z_6_3 | 3.598000e+01 | 3.473000e+01 | 2.393000e+01 | 3.28 | 4.341400e+02 | numeric |
| part_02_shape_Z_2_0 | 2.100000e+01 | 1.692000e+01 | 1.672000e+01 | 0.15 | 2.567500e+02 | numeric |
| part_02_shape_Z_6_2 | 3.218000e+01 | 3.176000e+01 | 2.095000e+01 | 2.36 | 3.929800e+02 | numeric |
| part_02_shape_Z_5_0 | 1.531000e+01 | 1.448000e+01 | 9.060000e+00 | 1.06 | 2.273200e+02 | numeric |
| part_02_shape_Z_5_1 | 2.256000e+01 | 2.060000e+01 | 1.531000e+01 | 2.86 | 3.003900e+02 | numeric |
| part_02_shape_Z_4_2 | 3.314000e+01 | 3.037000e+01 | 2.358000e+01 | 2.23 | 3.755500e+02 | numeric |
| part_02_shape_Z_1_0 | 1.660000e+00 | 4.000000e-01 | 1.630000e+00 | 0.67 | 4.570000e+00 | numeric |
| part_02_shape_Z_4_1 | 2.809000e+01 | 2.650000e+01 | 1.971000e+01 | 1.16 | 3.450400e+02 | numeric |
| part_02_shape_Z_7_2 | 2.897000e+01 | 2.762000e+01 | 1.744000e+01 | 5.37 | 3.709200e+02 | numeric |
| part_02_shape_Z_4_0 | 1.539000e+01 | 1.532000e+01 | 1.056000e+01 | 0.01 | 2.127600e+02 | numeric |
| part_02_density_Z_7_3 | 2.691000e+01 | 2.515000e+01 | 1.610000e+01 | 4.99 | 1.891000e+02 | numeric |
| part_02_density_Z_0_0 | 1.628000e+01 | 1.177000e+01 | 1.367000e+01 | 0.99 | 1.023700e+02 | numeric |
| part_02_density_Z_7_0 | 1.415000e+01 | 1.243000e+01 | 8.540000e+00 | 1.36 | 1.065300e+02 | numeric |
| part_02_density_Z_7_1 | 2.015000e+01 | 1.856000e+01 | 1.138000e+01 | 3.71 | 1.395400e+02 | numeric |
| part_02_density_Z_3_0 | 1.041000e+01 | 9.070000e+00 | 6.840000e+00 | 0.65 | 8.338000e+01 | numeric |
| part_02_density_Z_5_2 | 2.234000e+01 | 1.987000e+01 | 1.496000e+01 | 3.97 | 1.560700e+02 | numeric |
| part_02_density_Z_6_1 | 2.057000e+01 | 2.102000e+01 | 1.309000e+01 | 0.46 | 1.519500e+02 | numeric |
| part_02_density_Z_3_1 | 1.542000e+01 | 1.290000e+01 | 1.112000e+01 | 1.98 | 1.130300e+02 | numeric |
| part_02_density_Z_6_0 | 1.070000e+01 | 1.209000e+01 | 5.860000e+00 | 0.02 | 1.097800e+02 | numeric |
| part_02_density_Z_2_1 | 2.365000e+01 | 1.866000e+01 | 1.879000e+01 | 0.96 | 1.494000e+02 | numeric |
| part_02_density_Z_6_3 | 2.900000e+01 | 2.854000e+01 | 1.909000e+01 | 1.18 | 2.139900e+02 | numeric |
| part_02_density_Z_2_0 | 1.792000e+01 | 1.400000e+01 | 1.451000e+01 | 0.05 | 1.205600e+02 | numeric |
| part_02_density_Z_6_2 | 2.632000e+01 | 2.638000e+01 | 1.710000e+01 | 0.87 | 1.837000e+02 | numeric |
| part_02_density_Z_5_0 | 1.365000e+01 | 1.231000e+01 | 8.150000e+00 | 1.09 | 1.030400e+02 | numeric |
| part_02_density_Z_5_1 | 1.903000e+01 | 1.699000e+01 | 1.247000e+01 | 1.98 | 1.364000e+02 | numeric |
| part_02_density_Z_4_2 | 2.684000e+01 | 2.447000e+01 | 1.959000e+01 | 0.99 | 1.920300e+02 | numeric |
| part_02_density_Z_1_0 | 1.650000e+00 | 4.000000e-01 | 1.630000e+00 | 0.61 | 4.580000e+00 | numeric |
| part_02_density_Z_4_1 | 2.327000e+01 | 2.162000e+01 | 1.703000e+01 | 0.60 | 1.621900e+02 | numeric |
| part_02_density_Z_7_2 | 2.436000e+01 | 2.290000e+01 | 1.416000e+01 | 4.36 | 1.751700e+02 | numeric |
| part_02_density_Z_4_0 | 1.371000e+01 | 1.353000e+01 | 9.860000e+00 | 0.01 | 1.159500e+02 | numeric |
| resolution | 2.150000e+00 | 5.300000e-01 | 2.080000e+00 | 0.61 | 5.710000e+00 | numeric |
| FoFc_mean | 0.000000e+00 | 0.000000e+00 | 0.000000e+00 | 0.00 | 0.000000e+00 | numeric |
| FoFc_std | 1.300000e-01 | 5.000000e-02 | 1.200000e-01 | 0.01 | 9.400000e-01 | numeric |
| FoFc_square_std | 2.000000e-02 | 2.000000e-02 | 2.000000e-02 | 0.00 | 8.900000e-01 | numeric |
| FoFc_min | -7.000000e-01 | 2.900000e-01 | -6.700000e-01 | -5.04 | -4.000000e-02 | numeric |
| FoFc_max | 2.600000e+00 | 2.550000e+00 | 1.820000e+00 | 0.04 | 4.335000e+01 | numeric |
8 Ograniczenie zbioru do 50 najpopularniejszych wartości res_name.
9 50 najpopularniejszych wartosci res_name oraz ilość przykładów.
| res_name | Przyklady |
|---|---|
| SO4 | 9520 |
| GOL | 6938 |
| EDO | 5417 |
| NAG | 4760 |
| CL | 4119 |
| CA | 3608 |
| ZN | 3147 |
| MG | 2613 |
| HEM | 2018 |
| PO4 | 1780 |
| IOD | 1193 |
| ACT | 1171 |
| DMS | 1097 |
| PEG | 840 |
| NAD | 796 |
| FAD | 791 |
| MN | 779 |
| K | 742 |
| NAP | 659 |
| ADP | 583 |
| CD | 541 |
| MAN | 535 |
| PG4 | 534 |
| UNX | 509 |
| MES | 486 |
| MLY | 471 |
| MPD | 448 |
| BR | 405 |
| COA | 405 |
| 1PE | 399 |
| CU | 385 |
| FMN | 372 |
| NDP | 371 |
| ACY | 370 |
| FMT | 355 |
| NI | 350 |
| ATP | 336 |
| EPE | 328 |
| C8E | 325 |
| CLA | 320 |
| ANP | 306 |
| GSH | 306 |
| NO3 | 304 |
| CYC | 295 |
| CIT | 289 |
| SF4 | 286 |
| PGE | 278 |
| BME | 272 |
| SEP | 270 |
| FE2 | 267 |
10 Wykresy rozkladow:
10.1 Liczby atomow.
10.2 Liczby elektronow.
11 Korelacje miedzy zmiennymi.
Tabela przedstawia korelację pomiędzy poszczególnymi liczbowymi kolumnami zbioru przy pomocy funkcji cor(), wyświetlając wyniki gdzie wartość bezwzględna jest większa od 0,6.
11.1 Tabela korelacji.
11.2 Mapa ciepła dla wybranych kolumn.
12 10 klas z najwieksza niezgodnoscia:
Niezgodnosc obliczona za pomoca zsumowanej ilości wierszy w których występuje różnica pomiędzy wartościami.
12.1 Liczby atomów.
| res_name | Niezgodnosc |
|---|---|
| NAG | 4685 |
| MAN | 490 |
| MLY | 469 |
| SEP | 256 |
| 1PE | 226 |
| C8E | 161 |
| CLA | 133 |
| PG4 | 123 |
| NAP | 80 |
| NAD | 60 |
12.2 Liczby elektronow.
| res_name | Niezgodnosc |
|---|---|
| NAG | 4685 |
| MAN | 490 |
| MLY | 469 |
| SEP | 256 |
| 1PE | 226 |
| C8E | 161 |
| CLA | 133 |
| PG4 | 123 |
| NAP | 80 |
| NAD | 60 |
13 Rozklad wartosci kolumn part_01.
14 Regresja liniowa:
14.1 Dla liczby atomów.
set.seed(123)
reg_at<-cor_pdb%>%filter(X2=="local_res_atom_non_h_count", X1!=c("dict_atom_non_h_count", "dict_atom_non_h_electron_sum"))
reg_at_names <- reg_at[,1]
regresja_at <- pdb_clear_last%>%
select(reg_at_names, local_res_atom_non_h_count)
idx_at <- createDataPartition(pdb_clear_last$local_res_atom_non_h_count,
p=0.7, list=F)
training_at <- pdb_clear_last[idx_at,]
testing_at <- pdb_clear_last[-idx_at,]
control <- trainControl(method="repeatedcv", number=2, repeats = 5)
fit_at <- train(local_res_atom_non_h_count ~ ., data=training_at, method="glm", metric="RMSE", trControl=control)
predAt<- predict(fit_at, newdata=testing_at)
postResample(predAt,testing_at$local_res_atom_non_h_count)## RMSE Rsquared MAE
## 0.17738558 0.99980943 0.02157673Wartość RMSE zbliżona do 0. Dla miary R^2 również uzyskano zadowalający wynik zbliżony do 1.
14.2 Dla liczby elektronów.
set.seed(123)
reg_el<-cor_pdb%>%filter(X2=="local_res_atom_non_h_electron_sum", X1!=c("dict_atom_non_h_count", "dict_atom_non_h_electron_sum", "local_res_atom_non_h_electron_sum"))
reg_el_names <- reg_at[,1]
regresja_el <- pdb_clear_last%>%
select(reg_el_names, local_res_atom_non_h_count)
idx_el <- createDataPartition(pdb_clear_last$local_res_atom_non_h_electron_sum,
p=0.7, list=F)
training_el <- pdb_clear_last[idx_el,]
testing_el <- pdb_clear_last[-idx_el,]
control <- trainControl(method="repeatedcv", number=2, repeats = 5)
fit_el <- train(local_res_atom_non_h_electron_sum ~ ., data=regresja_el, method="glm", metric="RMSE", trControl=control)
predEl<- predict(fit_el, newdata=testing_el)
postResample(predEl,testing_el$local_res_atom_non_h_electron_sum)## RMSE Rsquared MAE
## 12.9903736 0.9776817 8.8423815Wartość miary RMSE niezadowalająca, nie udało się uzyskać dobrego wyniku dla liczby elektronów.
15 Klasyfikator Random Forest dla wartości res_name.
15.1 Dla ntree = 5.
pdb_clear_50_rf <- pdb_clear_50%>%select(-dict_atom_non_h_electron_sum, -dict_atom_non_h_count, -local_res_atom_non_h_electron_sum,-local_res_atom_non_h_count)
idx_kl <- createDataPartition(pdb_clear_50_rf$res_name,
p=0.7, list=F)
training_kl <- pdb_clear_50_rf[idx_kl,]
testing_kl <- pdb_clear_50_rf[-idx_kl,]
control <- trainControl(method="repeatedcv", number=2, repeats = 5)
set.seed(123)
fit_kl <- train(as.factor(res_name) ~ .,
data = training_kl,
method = "rf",
trControl = control,
ntree = 5)
rfRes <- predict(fit_kl, newdata = testing_kl)
cm_1<-confusionMatrix(data = rfRes,
factor(testing_kl[,1]))
cm_1$overall## Accuracy Kappa AccuracyLower AccuracyUpper AccuracyNull
## 0.3853812 0.3367881 0.3784681 0.3923292 0.1496463
## AccuracyPValue McnemarPValue
## 0.0000000 NaN